Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 Si F O O C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 379.3502031999997 AuxInfo=1/0/N:23,8,9,22,29,27,28,6,10,25,26,18,14,15,11,12,20,5,17,13,16,24,7,21,19,2,3,4,1/E:(2,3)(6,7)(10,11)(13,14)(15,16)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:58nSiFOOCCC3CCCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s1;s1;s1;s6;s7;s7;s10;s11;s12;s3s14s15;s13;s13;s4s17;s18;s2s19s20;s3;s22;s4;s24;s24;s25;s26;s27s28;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s14;s15;s17;s18;s20;s22;s22;s23;s23;s23;s25;s26;s27;s28;s29;/rC:-3.0926,1.2619,1.1887;1.489,-4.7223,-.5125;2.185,3.781,-.3105;1.8878,-2.1466,-1.3037;-3.1658,-.3845,.2597;-3.0371,-.238,-1.2542;-1.4811,2.1011,.7259;-3.1456,.9183,3.0415;-4.5413,2.3677,.7046;-2.9325,-1.5726,-1.996;-1.4222,3.3954,.2217;-.2651,1.4176,.8526;-1.7533,-2.4133,-1.5832;-.2213,3.9981,-.1365;.9398,1.99,.5018;.9703,3.2944,.0045;-.4632,-1.888,-1.5945;-1.9168,-3.7365,-1.1895;.6278,-2.6619,-1.2394;-.8324,-4.526,-.833;.4343,-3.9837,-.8617;2.2913,5.1008,-.796;3.7533,5.3914,-1.0431;2.4269,-1.5668,-.1956;1.8419,-1.6114,1.063;3.6315,-.8984,-.3846;2.473,-.9822,2.1282;4.2468,-.277,.6874;3.6721,-.3123,1.9514;-2.3574,-1.0195,.6395;-4.0927,-.9125,.51;-2.1676,.381,-1.494;-3.899,.3061,-1.6507;-4.0618,.4,3.33;-2.3061,.2962,3.3559;-3.095,1.8438,3.6166;-5.4926,1.8764,.9157;-4.5361,3.307,1.26;-4.5329,2.6148,-.3583;-3.8502,-2.1456,-1.8393;-2.8771,-1.3792,-3.0719;-2.3325,3.97,.0944;-.2473,.4026,1.2348;-.2382,5.0085,-.5217;1.8656,1.4386,.6082;-.2854,-.8595,-1.8868;-2.9102,-4.1661,-1.1637;-.9667,-5.5561,-.531;1.8809,5.8127,-.0691;1.7188,5.2178,-1.7246;3.8717,6.4101,-1.4118;4.3343,5.2949,-.1264;4.1709,4.7135,-1.7867;.9029,-2.1244,1.2245;4.0736,-.8697,-1.3716;2.0115,-1.0171,3.1063;5.1809,.2461,.5311;4.152,.1804,2.7856; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1742 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 218 Dim 1316 ENuc 2924.6618117166 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 5.165e-06 Time for diagonalization 0.385 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.434 sec Total time needed 0.827 sec 14 9 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 379.3502031999997 AuxInfo=1/0/N:23,8,9,22,29,27,28,6,10,25,26,18,14,15,11,12,20,5,17,13,16,24,7,21,19,2,3,4,1/E:(2,3)(6,7)(10,11)(13,14)(15,16)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:58nSiFOOCCC3CCCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s1;s1;s1;s6;s7;s7;s10;s11;s12;s3s14s15;s13;s13;s4s17;s18;s2s19s20;s3;s22;s4;s24;s24;s25;s26;s27s28;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s14;s15;s17;s18;s20;s22;s22;s23;s23;s23;s25;s26;s27;s28;s29;/rC:-3.0926,1.2619,1.1887;1.489,-4.7223,-.5125;2.185,3.781,-.3105;1.8878,-2.1466,-1.3037;-3.1658,-.3845,.2597;-3.0371,-.238,-1.2542;-1.4811,2.1011,.7259;-3.1456,.9183,3.0415;-4.5413,2.3677,.7046;-2.9325,-1.5726,-1.996;-1.4222,3.3954,.2217;-.2651,1.4176,.8526;-1.7533,-2.4133,-1.5832;-.2213,3.9981,-.1365;.9398,1.99,.5018;.9703,3.2944,.0045;-.4632,-1.8879,-1.5945;-1.9168,-3.7365,-1.1895;.6278,-2.6619,-1.2394;-.8324,-4.526,-.833;.4343,-3.9837,-.8617;2.2913,5.1008,-.796;3.7533,5.3914,-1.0431;2.4269,-1.5668,-.1956;1.8419,-1.6114,1.063;3.6315,-.8984,-.3846;2.473,-.9822,2.1282;4.2468,-.277,.6874;3.6721,-.3123,1.9514;-2.3574,-1.0195,.6395;-4.0927,-.9125,.51;-2.1676,.381,-1.494;-3.899,.3061,-1.6507;-4.0618,.4,3.33;-2.3061,.2962,3.3559;-3.095,1.8438,3.6166;-5.4926,1.8764,.9157;-4.5361,3.307,1.26;-4.5329,2.6148,-.3583;-3.8502,-2.1456,-1.8393;-2.8771,-1.3792,-3.0719;-2.3325,3.97,.0943;-.2473,.4026,1.2348;-.2382,5.0085,-.5217;1.8656,1.4386,.6082;-.2854,-.8595,-1.8868;-2.9102,-4.1661,-1.1637;-.9667,-5.5561,-.531;1.8809,5.8127,-.0691;1.7188,5.2178,-1.7246;3.8717,6.4101,-1.4118;4.3343,5.2949,-.1264;4.1709,4.7135,-1.7867;.9029,-2.1244,1.2245;4.0736,-.8697,-1.3716;2.0115,-1.0171,3.1063;5.1809,.2461,.5311;4.152,.1804,2.7856; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 379.3502031999997 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131.2341 131.2963 131.4511 131.8037 131.9991 132.0731 132.1975 132.4783 132.7572 132.8426 132.9030 133.1284 133.1712 133.3983 133.6143 133.7984 133.8979 134.1731 134.4010 134.7246 134.9119 135.1265 135.4146 135.5285 135.6800 135.8714 136.2370 136.4299 136.5824 136.7698 136.8669 137.1018 137.5572 137.6368 138.1876 138.2061 138.3027 138.4947 138.6863 138.8862 139.0563 139.3524 139.6777 139.7862 139.9276 140.1240 140.4390 140.7702 141.0225 141.3846 141.5517 141.6093 141.8528 142.0012 142.7299 142.8741 142.9926 143.1072 143.4179 143.6036 143.6748 143.8420 144.1405 144.1867 144.2594 144.5979 144.6700 144.8945 145.0239 145.2153 145.5873 146.1938 146.4445 146.7231 146.9931 147.1786 147.4389 147.5684 147.8438 147.9962 148.2363 148.5089 148.6012 148.7911 148.9951 149.0783 149.3236 149.4369 149.4788 149.7502 149.9007 150.0812 150.1258 150.4488 150.4770 150.6559 150.9267 151.0742 151.3119 151.4635 151.8257 151.9571 152.4706 152.6094 153.0943 153.3335 153.4538 153.8071 153.9098 154.2917 154.7507 154.9337 155.2844 155.5280 155.8015 155.9110 156.2278 156.5123 156.6282 156.6992 156.9102 157.0312 157.1567 157.4564 157.6228 157.6901 157.8316 158.3981 158.6729 159.0245 159.1677 159.6921 159.7190 160.6160 160.7443 161.8869 162.5579 162.7669 163.2231 164.2764 164.6943 165.8684 166.0884 169.1828 169.9936 170.4276 171.9870 172.7129 174.6206 176.0462 178.7554 180.0114 181.2271 181.9531 185.7575 186.6578 186.9472 188.3161 189.1771 189.2965 189.6397 190.4729 190.5858 191.5077 192.6402 192.9111 193.1058 196.2394 196.7331 199.8853 201.4251 203.8021 206.4441 207.3418 207.7172 212.9943 230.1788 236.2370 241.5501 248.2757 249.3065 339.0698 618.7149 620.7887 623.2998 629.9655 630.1716 632.4780 633.0805 633.1283 634.7451 634.9754 635.1878 635.9825 636.9040 637.2870 637.7145 638.5477 639.9881 640.9477 642.1900 643.1728 645.8756 646.3836 654.6521 655.7469 658.5558 1214.3017 1215.9578 1564.1861 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 Si F O O C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.424414 -0.192364 -0.278876 -0.298010 -0.253858 -0.112778 -0.115966 -0.376596 -0.427093 -0.127936 -0.105062 -0.096609 -0.006105 -0.216767 -0.150602 0.278632 -0.181928 -0.096017 0.141776 -0.170844 0.231078 0.044380 -0.258879 0.311136 -0.211116 -0.213125 -0.115391 -0.067899 -0.166968 0.075190 0.078114 0.079784 0.084152 0.090950 0.089598 0.095457 0.100124 0.098104 0.095922 0.069584 0.097596 0.109389 0.094981 0.100644 0.091814 0.118688 0.107471 0.122163 0.077307 0.076516 0.077788 0.085950 0.086293 0.122621 0.119721 0.122979 0.120684 0.119788 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 Si F O O C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 13.5756 9.1924 8.2789 8.2980 6.2539 6.1128 6.1160 6.3766 6.4271 6.1279 6.1051 6.0966 6.0061 6.2168 6.1506 5.7214 6.1819 6.0960 5.8582 6.1708 5.7689 5.9556 6.2589 5.6889 6.2111 6.2131 6.1154 6.0679 6.1670 0.9248 0.9219 0.9202 0.9158 0.9091 0.9104 0.9045 0.8999 0.9019 0.9041 0.9304 0.9024 0.8906 0.9050 0.8994 0.9082 0.8813 0.8925 0.8778 0.9227 0.9235 0.9222 0.9140 0.9137 0.8774 0.8803 0.8770 0.8793 0.8802 14.0000 9.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4244 -0.1924 -0.2789 -0.2980 -0.2539 -0.1128 -0.1160 -0.3766 -0.4271 -0.1279 -0.1051 -0.0966 -0.0061 -0.2168 -0.1506 0.2786 -0.1819 -0.0960 0.1418 -0.1708 0.2311 0.0444 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10 6 11 7 33 7 34 7 35 8 36 8 37 8 38 9 12 9 39 9 40 10 13 10 41 11 14 11 42 12 16 12 17 13 15 13 43 14 15 14 44 16 18 16 45 17 19 17 46 18 20 19 20 19 47 21 22 21 48 21 49 22 50 22 51 22 52 23 24 23 25 24 26 24 53 25 27 25 54 26 28 26 55 27 28 27 56 28 57 -0.031824133 -1510.082650320172 -17.26085 16.61340 -0.64745 29.79395 -28.90633 0.88762 4.94048 -5.05771 -0.11723 1.10490 2.80843